5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid

C26H22N2O6S2 — CID 21310971

IUPAC5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3sccc3C=O)cc2C(=O)O)cc1
InChIInChI=1S/C26H22N2O6S2/c1-17-12-20(25-19(16-29)9-11-35-25)13-23(26(30)31)24(17)28(15-18-4-3-10-27-14-18)36(32,33)22-7-5-21(34-2)6-8-22/h3-14,16H,15H2,1-2H3,(H,30,31)
InChIKeySDTIMNZNOSAQFA-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.03
Rot. Bonds9

About 5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid

5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid (PubChem CID 21310971) has the molecular formula C26H22N2O6S2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
PubChem CID21310971
Molecular FormulaC26H22N2O6S2
Molecular Weight522.60 g/mol
Exact Mass522.09
IUPAC Name5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3sccc3C=O)cc2C(=O)O)cc1
InChIInChI=1S/C26H22N2O6S2/c1-17-12-20(25-19(16-29)9-11-35-25)13-23(26(30)31)24(17)28(15-18-4-3-10-27-14-18)36(32,33)22-7-5-21(34-2)6-8-22/h3-14,16H,15H2,1-2H3,(H,30,31)
InChIKeySDTIMNZNOSAQFA-UHFFFAOYSA-N
XLogP5.03
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid (CID 21310971) is 5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3sccc3C=O)cc2C(=O)O)cc1.
What is the InChIKey of 5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The InChIKey is SDTIMNZNOSAQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S2/c1-17-12-20(25-19(16-29)9-11-35-25)13-23(26(30)31)24(17)28(15-18-4-3-10-27-14-18)36(32,33)22-7-5-21(34-2)6-8-22/h3-14,16H,15H2,1-2H3,(H,30,31).
What are the key properties of 5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid has a molecular weight of 522.60 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-formylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 21310971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).